mirror of https://gitlab.com/QEF/q-e.git
325 lines
12 KiB
Plaintext
325 lines
12 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:12:51
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Serial version
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Reading input from paw-atom_spin_lda.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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gamma-point specific algorithms are used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 2587 2587 649 86907 86907 10849
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bravais-lattice index = 2
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lattice parameter (alat) = 25.0000 a.u.
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unit-cell volume = 3906.2500 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 6.00
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number of Kohn-Sham states= 7
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 120.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 25.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for O read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-kjpaw.UPF
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MD5 check sum: bb913733245261b4623cea235e432065
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Pseudo is Projector augmented-wave + core cor, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso (espresso distribution)
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Shape of augmentation charge: BESSEL
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Using radial grid of 1095 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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O 6.00 1.00000 O( 1.00)
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Starting magnetic structure
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atomic species magnetization
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O 0.000
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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Dense grid: 43454 G-vectors FFT dimensions: ( 64, 64, 64)
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Occupations read from input
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Spin-up
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1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
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Spin-down
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1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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Estimated max dynamical RAM per process > 92.56 MB
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Generating pointlists ...
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new r_m : 0.2917 (alat units) 7.2920 (a.u.) for type 1
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Initial potential from superposition of free atoms
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Check: negative starting charge=(component1): -0.007798
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Check: negative starting charge=(component2): -0.007798
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starting charge 6.00000, renormalised to 6.00000
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negative rho (up, down): 7.798E-03 7.798E-03
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Starting wfc are 4 randomized atomic wfcs + 3 random wfc
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total cpu time spent up to now is 1.5 secs
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per-process dynamical memory: 47.4 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 5.5
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negative rho (up, down): 1.217E-02 6.988E-03
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total cpu time spent up to now is 2.6 secs
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total energy = -40.22330107 Ry
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Harris-Foulkes estimate = -40.13405336 Ry
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estimated scf accuracy < 0.13513313 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.03 Bohr mag/cell
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iteration # 2 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.25E-03, avg # of iterations = 1.0
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negative rho (up, down): 1.308E-02 4.522E-03
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total cpu time spent up to now is 3.4 secs
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total energy = -40.23102129 Ry
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Harris-Foulkes estimate = -40.23172131 Ry
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estimated scf accuracy < 0.14375333 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.04 Bohr mag/cell
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iteration # 3 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.25E-03, avg # of iterations = 1.0
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negative rho (up, down): 1.504E-02 5.125E-03
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total cpu time spent up to now is 4.2 secs
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total energy = -40.24138455 Ry
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Harris-Foulkes estimate = -40.23515297 Ry
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estimated scf accuracy < 0.03839796 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.04 Bohr mag/cell
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iteration # 4 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.40E-04, avg # of iterations = 1.0
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negative rho (up, down): 1.510E-02 5.495E-03
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total cpu time spent up to now is 5.0 secs
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total energy = -40.24250632 Ry
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Harris-Foulkes estimate = -40.24212684 Ry
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estimated scf accuracy < 0.01704120 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 Bohr mag/cell
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iteration # 5 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.84E-04, avg # of iterations = 2.5
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negative rho (up, down): 1.524E-02 6.267E-03
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total cpu time spent up to now is 5.8 secs
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total energy = -40.24321961 Ry
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Harris-Foulkes estimate = -40.24261693 Ry
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estimated scf accuracy < 0.01054675 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.06 Bohr mag/cell
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iteration # 6 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.76E-04, avg # of iterations = 2.5
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negative rho (up, down): 1.526E-02 7.493E-03
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total cpu time spent up to now is 6.7 secs
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total energy = -40.24382093 Ry
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Harris-Foulkes estimate = -40.24331320 Ry
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estimated scf accuracy < 0.00446889 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.06 Bohr mag/cell
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iteration # 7 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.45E-05, avg # of iterations = 1.0
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negative rho (up, down): 1.527E-02 8.447E-03
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total cpu time spent up to now is 7.5 secs
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total energy = -40.24403373 Ry
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Harris-Foulkes estimate = -40.24395186 Ry
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estimated scf accuracy < 0.00067133 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.06 Bohr mag/cell
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iteration # 8 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.12E-05, avg # of iterations = 5.0
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negative rho (up, down): 1.525E-02 8.433E-03
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Magnetic moment per site:
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atom: 1 charge: 6.0000 magn: 2.0000 constr: 0.0000
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total cpu time spent up to now is 8.4 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
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-24.7099 -10.7452 -10.7424 -8.9541 -0.7765 1.7327 1.7527
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
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-21.5484 -7.3103 -7.0683 -7.0666 -0.7277 1.8590 1.8777
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highest occupied, lowest unoccupied level (ev): -7.3103 -7.0683
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! total energy = -40.24409102 Ry
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Harris-Foulkes estimate = -40.24409102 Ry
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estimated scf accuracy < 0.00000079 Ry
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total all-electron energy = -149.044245 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -38.82070381 Ry
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hartree contribution = 20.94851403 Ry
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xc contribution = -6.51406119 Ry
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ewald contribution = -6.60220143 Ry
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one-center paw contrib. = -9.25563862 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.06 Bohr mag/cell
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convergence has been achieved in 8 iterations
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Writing output data file pwscf.save
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init_run : 1.26s CPU 1.29s WALL ( 1 calls)
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electrons : 6.78s CPU 6.90s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.12s CPU 0.13s WALL ( 1 calls)
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potinit : 0.26s CPU 0.27s WALL ( 1 calls)
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Called by electrons:
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c_bands : 2.55s CPU 2.58s WALL ( 8 calls)
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sum_band : 1.56s CPU 1.58s WALL ( 8 calls)
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v_of_rho : 1.53s CPU 1.54s WALL ( 9 calls)
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newd : 0.58s CPU 0.60s WALL ( 9 calls)
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PAW_pot : 0.40s CPU 0.40s WALL ( 9 calls)
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mix_rho : 0.33s CPU 0.32s WALL ( 8 calls)
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Called by c_bands:
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init_us_2 : 0.07s CPU 0.06s WALL ( 34 calls)
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regterg : 2.50s CPU 2.53s WALL ( 16 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 16 calls)
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addusdens : 0.62s CPU 0.63s WALL ( 8 calls)
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Called by *egterg:
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h_psi : 2.42s CPU 2.43s WALL ( 57 calls)
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s_psi : 0.02s CPU 0.02s WALL ( 57 calls)
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g_psi : 0.00s CPU 0.01s WALL ( 39 calls)
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rdiaghg : 0.02s CPU 0.01s WALL ( 55 calls)
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Called by h_psi:
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h_psi:pot : 2.41s CPU 2.42s WALL ( 57 calls)
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h_psi:calbec : 0.04s CPU 0.04s WALL ( 57 calls)
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vloc_psi : 2.35s CPU 2.36s WALL ( 57 calls)
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add_vuspsi : 0.02s CPU 0.02s WALL ( 57 calls)
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General routines
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calbec : 0.05s CPU 0.05s WALL ( 73 calls)
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fft : 1.09s CPU 1.11s WALL ( 95 calls)
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fftw : 2.54s CPU 2.51s WALL ( 398 calls)
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PWSCF : 8.28s CPU 8.44s WALL
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This run was terminated on: 10:13: 0 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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